REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1cd0_1_A DATA FIRST_RESID 1 DATA SEQUENCE NFMLNQPHSX VSESPGKTVT IScTRSNIDS NYVQWYQQRP GSAPITVIYE DATA SEQUENCE DNQRPSGVPD RFAGSRSSNS ASLTISGLKT EDEADYYcQS YDARNVVFGG DATA SEQUENCE GTRLTVLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.571 175.510 0.102 0.000 1.280 1 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 1 N CB 0.000 38.494 38.487 0.012 0.000 1.341 2 F N 1.049 121.003 119.950 0.006 0.000 2.711 2 F HA 0.733 5.219 4.527 -0.067 0.000 0.313 2 F C -1.831 173.971 175.800 0.005 0.000 1.141 2 F CA -1.045 56.958 58.000 0.005 0.000 0.941 2 F CB 1.073 40.072 39.000 -0.001 0.000 1.349 2 F HN -0.038 nan 8.300 nan 0.000 0.464 3 M N 2.520 122.326 119.600 0.343 0.000 2.664 3 M HA 0.539 4.979 4.480 -0.067 0.000 0.314 3 M C -1.255 175.220 176.300 0.292 0.000 1.200 3 M CA -0.761 54.669 55.300 0.216 0.000 0.916 3 M CB 1.986 34.661 32.600 0.125 0.000 1.717 3 M HN 0.725 nan 8.290 nan 0.000 0.470 4 L N 3.057 124.399 121.223 0.199 0.000 2.324 4 L HA 0.398 4.697 4.340 -0.067 0.000 0.274 4 L C -0.447 176.490 176.870 0.111 0.000 1.012 4 L CA -0.554 54.373 54.840 0.144 0.000 0.859 4 L CB 0.799 42.923 42.059 0.109 0.000 1.224 4 L HN 0.580 nan 8.230 nan 0.000 0.429 5 N N 3.827 122.587 118.700 0.098 0.000 2.455 5 N HA 0.402 5.102 4.740 -0.067 0.000 0.280 5 N C -0.731 174.842 175.510 0.104 0.000 1.055 5 N CA -0.378 52.731 53.050 0.099 0.000 0.961 5 N CB 2.075 40.614 38.487 0.086 0.000 1.121 5 N HN 0.576 nan 8.380 nan 0.000 0.476 6 Q N 1.007 120.878 119.800 0.118 0.000 2.451 6 Q HA 0.507 4.807 4.340 -0.067 0.000 0.281 6 Q C -2.471 173.599 176.000 0.118 0.000 1.099 6 Q CA -1.763 54.120 55.803 0.133 0.000 0.806 6 Q CB 2.300 31.134 28.738 0.160 0.000 1.419 6 Q HN 0.408 nan 8.270 nan 0.000 0.427 7 P HA -0.074 nan 4.420 nan 0.000 0.271 7 P C -0.027 177.343 177.300 0.118 0.000 1.216 7 P CA 0.182 63.344 63.100 0.105 0.000 0.771 7 P CB 0.931 32.677 31.700 0.077 0.000 0.864 8 H N 1.983 121.083 119.070 0.051 0.000 2.353 8 H HA -0.020 4.498 4.556 -0.064 0.000 0.300 8 H C -0.085 175.267 175.328 0.040 0.000 1.090 8 H CA 1.311 57.388 56.048 0.048 0.000 1.327 8 H CB 0.403 30.190 29.762 0.042 0.000 1.383 8 H HN 0.354 nan 8.280 nan 0.000 0.508 12 S N 2.392 118.089 115.700 -0.005 0.000 2.570 12 S HA 1.015 5.444 4.470 -0.067 0.000 0.286 12 S C -1.084 173.502 174.600 -0.023 0.000 1.099 12 S CA -0.699 57.496 58.200 -0.007 0.000 0.913 12 S CB 3.011 66.214 63.200 0.006 0.000 1.085 12 S HN 1.080 nan 8.310 nan 0.000 0.480 13 E N 0.333 120.516 120.200 -0.027 0.000 2.401 13 E HA 0.642 4.952 4.350 -0.067 0.000 0.280 13 E C -0.629 175.953 176.600 -0.031 0.000 1.039 13 E CA -0.091 56.288 56.400 -0.036 0.000 0.814 13 E CB 1.445 31.110 29.700 -0.058 0.000 1.275 13 E HN 1.025 nan 8.360 nan 0.000 0.448 14 S N 2.749 118.430 115.700 -0.031 0.000 2.592 14 S HA 0.550 4.980 4.470 -0.067 0.000 0.271 14 S C -2.130 172.450 174.600 -0.033 0.000 1.326 14 S CA -1.189 56.995 58.200 -0.026 0.000 1.024 14 S CB -0.051 63.135 63.200 -0.023 0.000 0.921 14 S HN 0.406 nan 8.310 nan 0.000 0.527 15 P HA 0.261 nan 4.420 nan 0.000 0.268 15 P C 0.946 178.224 177.300 -0.035 0.000 1.205 15 P CA 1.302 64.385 63.100 -0.029 0.000 0.771 15 P CB 0.817 32.507 31.700 -0.017 0.000 0.858 16 G N 0.284 109.056 108.800 -0.046 0.000 2.284 16 G HA2 -0.242 3.678 3.960 -0.067 0.000 0.230 16 G HA3 -0.242 3.678 3.960 -0.067 0.000 0.230 16 G C 0.534 175.399 174.900 -0.060 0.000 1.021 16 G CA 0.494 45.565 45.100 -0.048 0.000 0.619 16 G HN 0.906 nan 8.290 nan 0.000 0.510 17 K N 0.382 120.745 120.400 -0.062 0.000 2.140 17 K HA 0.754 5.034 4.320 -0.067 0.000 0.237 17 K C 0.391 176.933 176.600 -0.096 0.000 1.045 17 K CA 0.853 57.098 56.287 -0.069 0.000 0.896 17 K CB 0.015 32.479 32.500 -0.060 0.000 1.122 17 K HN 0.686 nan 8.250 nan 0.000 0.503 18 T N 0.735 115.228 114.554 -0.100 0.000 2.771 18 T HA 0.462 4.772 4.350 -0.067 0.000 0.281 18 T C -0.923 173.696 174.700 -0.135 0.000 0.982 18 T CA -0.455 61.567 62.100 -0.131 0.000 0.978 18 T CB 1.147 69.943 68.868 -0.120 0.000 0.930 18 T HN 0.552 nan 8.240 nan 0.000 0.447 19 V N 3.863 123.672 119.914 -0.175 0.000 2.581 19 V HA 0.723 4.803 4.120 -0.067 0.000 0.303 19 V C -0.490 175.476 176.094 -0.214 0.000 1.041 19 V CA -0.212 61.984 62.300 -0.174 0.000 0.907 19 V CB 2.109 33.823 31.823 -0.180 0.000 0.994 19 V HN 0.962 nan 8.190 nan 0.000 0.442 20 T N 7.755 122.201 114.554 -0.179 0.000 2.824 20 T HA 0.613 4.922 4.350 -0.067 0.000 0.282 20 T C -0.525 174.066 174.700 -0.182 0.000 0.993 20 T CA -0.117 61.865 62.100 -0.197 0.000 0.967 20 T CB 1.066 69.852 68.868 -0.138 0.000 0.960 20 T HN 0.522 nan 8.240 nan 0.000 0.441 21 I N 3.191 123.610 120.570 -0.252 0.000 2.389 21 I HA 0.361 4.491 4.170 -0.067 0.000 0.288 21 I C 0.617 176.706 176.117 -0.047 0.000 0.999 21 I CA -0.748 60.454 61.300 -0.163 0.000 1.129 21 I CB 1.736 39.591 38.000 -0.243 0.000 1.288 21 I HN 0.647 nan 8.210 nan 0.000 0.444 22 S N 4.551 120.305 115.700 0.089 0.000 2.646 22 S HA 0.529 4.959 4.470 -0.067 0.000 0.276 22 S C -0.504 174.284 174.600 0.313 0.000 1.222 22 S CA -0.687 57.622 58.200 0.182 0.000 1.014 22 S CB 1.908 65.167 63.200 0.099 0.000 0.991 22 S HN 0.750 nan 8.310 nan 0.000 0.533 23 c N 3.000 121.779 118.600 0.299 0.000 2.660 23 c HA 0.637 5.167 4.570 -0.067 0.000 0.336 23 c C -0.382 173.763 174.090 0.092 0.000 1.058 23 c CA -0.205 56.231 56.329 0.178 0.000 1.368 23 c CB -0.381 42.164 42.510 0.058 0.000 1.884 23 c HN 0.958 nan 8.230 nan 0.000 0.454 24 T N 5.211 119.807 114.554 0.070 0.000 2.749 24 T HA 0.363 4.673 4.350 -0.067 0.000 0.287 24 T C -0.073 174.638 174.700 0.018 0.000 0.970 24 T CA -0.201 61.922 62.100 0.038 0.000 0.980 24 T CB 0.725 69.620 68.868 0.044 0.000 0.924 24 T HN 0.767 nan 8.240 nan 0.000 0.456 25 R N 2.783 123.260 120.500 -0.039 0.000 2.316 25 R HA 0.162 4.462 4.340 -0.067 0.000 0.314 25 R C 1.439 177.713 176.300 -0.043 0.000 1.069 25 R CA -0.179 55.864 56.100 -0.095 0.000 0.959 25 R CB 0.282 30.397 30.300 -0.308 0.000 0.987 25 R HN 0.732 nan 8.270 nan 0.000 0.446 26 S N 2.490 118.217 115.700 0.046 0.000 2.626 26 S HA -0.115 4.314 4.470 -0.067 0.000 0.245 26 S C 0.081 174.703 174.600 0.036 0.000 0.973 26 S CA 0.208 58.445 58.200 0.062 0.000 0.959 26 S CB -0.699 62.567 63.200 0.111 0.000 0.762 26 S HN 0.710 nan 8.310 nan 0.000 0.539 27 N N 0.894 119.514 118.700 -0.132 0.000 2.497 27 N HA 0.222 4.922 4.740 -0.067 0.000 0.268 27 N C 0.824 176.232 175.510 -0.170 0.000 1.171 27 N CA -0.283 52.693 53.050 -0.123 0.000 0.948 27 N CB 0.705 39.142 38.487 -0.083 0.000 1.069 27 N HN 0.123 nan 8.380 nan 0.000 0.460 28 I N 2.689 123.169 120.570 -0.150 0.000 2.264 28 I HA -0.259 3.871 4.170 -0.067 0.000 0.248 28 I C 1.686 177.738 176.117 -0.110 0.000 1.111 28 I CA 1.621 62.831 61.300 -0.151 0.000 1.382 28 I CB -0.173 37.776 38.000 -0.086 0.000 1.060 28 I HN 0.634 nan 8.210 nan 0.000 0.418 29 D N -0.689 119.662 120.400 -0.082 0.000 2.349 29 D HA -0.071 4.529 4.640 -0.067 0.000 0.224 29 D C 1.729 177.970 176.300 -0.098 0.000 1.029 29 D CA 0.939 54.899 54.000 -0.067 0.000 0.879 29 D CB -0.485 40.288 40.800 -0.045 0.000 0.906 29 D HN 0.528 nan 8.370 nan 0.000 0.528 30 S N -0.695 114.939 115.700 -0.109 0.000 2.527 30 S HA 0.031 4.460 4.470 -0.067 0.000 0.222 30 S C 0.276 174.808 174.600 -0.113 0.000 0.985 30 S CA -0.377 57.758 58.200 -0.107 0.000 0.921 30 S CB -0.308 62.840 63.200 -0.088 0.000 0.772 30 S HN 0.122 nan 8.310 nan 0.000 0.529 31 N N -0.336 118.306 118.700 -0.098 0.000 2.308 31 N HA 0.441 5.141 4.740 -0.067 0.000 0.283 31 N C -1.828 173.700 175.510 0.030 0.000 1.105 31 N CA -0.676 52.360 53.050 -0.023 0.000 0.840 31 N CB 0.729 39.304 38.487 0.146 0.000 1.633 31 N HN 0.008 nan 8.380 nan 0.000 0.476 32 Y N 0.261 120.665 120.300 0.175 0.000 2.702 32 Y HA 0.155 4.665 4.550 -0.067 0.000 0.336 32 Y C 0.446 176.384 175.900 0.063 0.000 1.235 32 Y CA -0.129 58.058 58.100 0.145 0.000 1.492 32 Y CB 0.382 38.972 38.460 0.216 0.000 1.308 32 Y HN 0.133 nan 8.280 nan 0.000 0.589 33 V N 4.324 124.347 119.914 0.182 0.000 2.459 33 V HA 0.379 4.459 4.120 -0.067 0.000 0.295 33 V C -0.437 175.584 176.094 -0.122 0.000 1.029 33 V CA -0.939 61.321 62.300 -0.066 0.000 0.874 33 V CB 1.530 33.295 31.823 -0.096 0.000 0.985 33 V HN 0.602 nan 8.190 nan 0.000 0.438 34 Q N 2.398 121.990 119.800 -0.347 0.000 2.297 34 Q HA 0.618 4.918 4.340 -0.067 0.000 0.268 34 Q C -1.500 174.057 176.000 -0.738 0.000 1.045 34 Q CA -0.249 55.316 55.803 -0.396 0.000 0.861 34 Q CB 2.265 30.726 28.738 -0.463 0.000 1.344 34 Q HN 0.697 nan 8.270 nan 0.000 0.452 35 W N 1.419 122.475 121.300 -0.406 0.000 2.619 35 W HA 0.505 5.123 4.660 -0.071 0.000 0.327 35 W C -1.217 175.174 176.519 -0.213 0.000 1.027 35 W CA -0.438 56.761 57.345 -0.244 0.000 1.233 35 W CB 1.087 30.549 29.460 0.004 0.000 1.370 35 W HN 0.474 nan 8.180 nan 0.000 0.453 36 Y N 1.611 122.163 120.300 0.420 0.000 2.409 36 Y HA 0.400 4.927 4.550 -0.038 0.000 0.339 36 Y C 0.105 176.137 175.900 0.219 0.000 1.033 36 Y CA -1.752 56.524 58.100 0.294 0.000 1.094 36 Y CB 1.696 40.330 38.460 0.289 0.000 1.210 36 Y HN 0.309 nan 8.280 nan 0.000 0.456 37 Q N 2.968 122.881 119.800 0.189 0.000 2.322 37 Q HA 0.350 4.650 4.340 -0.067 0.000 0.265 37 Q C -1.394 174.535 176.000 -0.117 0.000 0.985 37 Q CA -0.780 54.888 55.803 -0.224 0.000 0.849 37 Q CB 1.422 30.026 28.738 -0.224 0.000 1.274 37 Q HN 0.832 nan 8.270 nan 0.000 0.449 38 Q N 2.397 122.090 119.800 -0.177 0.000 2.320 38 Q HA 0.524 4.823 4.340 -0.067 0.000 0.268 38 Q C -1.116 174.836 176.000 -0.080 0.000 1.023 38 Q CA -0.319 55.459 55.803 -0.041 0.000 0.744 38 Q CB 1.191 30.004 28.738 0.127 0.000 1.246 38 Q HN 0.734 nan 8.270 nan 0.000 0.462 39 R N 3.505 123.972 120.500 -0.055 0.000 2.543 39 R HA 0.536 4.836 4.340 -0.067 0.000 0.268 39 R C -2.531 173.761 176.300 -0.013 0.000 1.067 39 R CA -1.333 54.746 56.100 -0.035 0.000 1.142 39 R CB -0.795 29.493 30.300 -0.019 0.000 1.110 39 R HN 0.623 nan 8.270 nan 0.000 0.549 40 P HA -0.006 nan 4.420 nan 0.000 0.261 40 P C 0.610 177.910 177.300 -0.001 0.000 1.183 40 P CA 1.536 64.637 63.100 0.002 0.000 0.761 40 P CB 0.523 32.226 31.700 0.006 0.000 0.785 41 G N 2.348 111.147 108.800 -0.001 0.000 2.233 41 G HA2 -0.235 3.685 3.960 -0.067 0.000 0.270 41 G HA3 -0.235 3.685 3.960 -0.067 0.000 0.270 41 G C 0.196 175.090 174.900 -0.010 0.000 1.011 41 G CA 0.566 45.662 45.100 -0.006 0.000 0.762 41 G HN 0.941 nan 8.290 nan 0.000 0.511 42 S N -1.587 114.106 115.700 -0.012 0.000 2.704 42 S HA 0.908 5.338 4.470 -0.067 0.000 0.296 42 S C 0.104 174.691 174.600 -0.023 0.000 1.138 42 S CA -0.013 58.177 58.200 -0.016 0.000 0.875 42 S CB 2.022 65.215 63.200 -0.013 0.000 1.151 42 S HN 1.796 nan 8.310 nan 0.000 0.500 43 A N 1.063 123.865 122.820 -0.029 0.000 2.351 43 A HA 0.730 5.010 4.320 -0.067 0.000 0.257 43 A C -2.593 174.970 177.584 -0.035 0.000 1.087 43 A CA -1.462 50.550 52.037 -0.042 0.000 0.798 43 A CB -1.058 17.914 19.000 -0.047 0.000 1.033 43 A HN 0.664 nan 8.150 nan 0.000 0.488 44 P HA 0.447 nan 4.420 nan 0.000 0.272 44 P C -0.666 176.625 177.300 -0.014 0.000 1.223 44 P CA -0.020 63.069 63.100 -0.018 0.000 0.784 44 P CB 0.532 32.190 31.700 -0.071 0.000 0.923 45 I N -2.996 117.604 120.570 0.051 0.000 2.730 45 I HA 0.521 4.650 4.170 -0.067 0.000 0.298 45 I C -0.830 175.409 176.117 0.204 0.000 1.089 45 I CA -0.766 60.575 61.300 0.068 0.000 1.041 45 I CB 2.386 40.398 38.000 0.020 0.000 1.235 45 I HN 0.024 nan 8.210 nan 0.000 0.423 46 T N 4.465 119.160 114.554 0.236 0.000 2.794 46 T HA 0.283 4.593 4.350 -0.067 0.000 0.296 46 T C 1.153 175.966 174.700 0.188 0.000 0.949 46 T CA -0.443 61.871 62.100 0.357 0.000 1.101 46 T CB 1.457 70.539 68.868 0.357 0.000 0.905 46 T HN 0.626 nan 8.240 nan 0.000 0.516 47 V N 0.930 120.944 119.914 0.166 0.000 3.523 47 V HA 0.480 4.560 4.120 -0.067 0.000 0.255 47 V C 0.330 176.482 176.094 0.097 0.000 1.226 47 V CA 0.265 62.572 62.300 0.011 0.000 1.092 47 V CB 0.026 31.771 31.823 -0.130 0.000 0.817 47 V HN 0.620 nan 8.190 nan 0.000 0.458 48 I N 1.430 122.117 120.570 0.195 0.000 2.692 48 I HA 0.558 4.687 4.170 -0.067 0.000 0.293 48 I C -1.234 175.001 176.117 0.196 0.000 1.200 48 I CA -0.702 60.697 61.300 0.165 0.000 1.036 48 I CB 2.173 40.328 38.000 0.259 0.000 1.258 48 I HN 0.472 nan 8.210 nan 0.000 0.421 49 Y N 1.594 121.929 120.300 0.059 0.000 2.588 49 Y HA 0.600 5.110 4.550 -0.067 0.000 0.343 49 Y C 0.069 175.941 175.900 -0.046 0.000 1.065 49 Y CA -1.350 56.751 58.100 0.001 0.000 1.038 49 Y CB 1.171 39.637 38.460 0.010 0.000 1.297 49 Y HN 0.693 nan 8.280 nan 0.000 0.467 50 E N 2.849 123.066 120.200 0.028 0.000 2.252 50 E HA -0.295 4.014 4.350 -0.067 0.000 0.218 50 E C -0.416 176.176 176.600 -0.014 0.000 1.253 50 E CA 1.034 57.271 56.400 -0.272 0.000 0.705 50 E CB -1.151 28.201 29.700 -0.580 0.000 1.172 50 E HN 0.863 nan 8.360 nan 0.000 0.369 51 D N -1.709 118.767 120.400 0.127 0.000 3.322 51 D HA -0.266 4.334 4.640 -0.067 0.000 0.190 51 D C 0.690 177.051 176.300 0.102 0.000 1.485 51 D CA 2.302 56.396 54.000 0.157 0.000 2.184 51 D CB -1.247 39.667 40.800 0.190 0.000 1.315 51 D HN 0.616 nan 8.370 nan 0.000 0.435 52 N N -0.262 118.433 118.700 -0.009 0.000 2.193 52 N HA 0.005 4.705 4.740 -0.067 0.000 0.236 52 N C -0.739 174.677 175.510 -0.158 0.000 1.347 52 N CA -0.088 52.936 53.050 -0.043 0.000 0.812 52 N CB 0.244 38.722 38.487 -0.015 0.000 1.297 52 N HN 0.037 nan 8.380 nan 0.000 0.499 53 Q N 1.033 120.613 119.800 -0.367 0.000 2.256 53 Q HA 0.344 4.643 4.340 -0.067 0.000 0.254 53 Q C -0.334 175.341 176.000 -0.542 0.000 0.916 53 Q CA 0.079 55.510 55.803 -0.620 0.000 0.932 53 Q CB 1.928 29.884 28.738 -1.303 0.000 1.207 53 Q HN 0.257 nan 8.270 nan 0.000 0.426 54 R N 3.365 123.727 120.500 -0.230 0.000 2.295 54 R HA 0.396 4.695 4.340 -0.067 0.000 0.324 54 R C -1.970 174.383 176.300 0.088 0.000 0.968 54 R CA -1.568 54.511 56.100 -0.036 0.000 0.837 54 R CB 1.025 31.331 30.300 0.009 0.000 1.133 54 R HN 0.433 nan 8.270 nan 0.000 0.450 55 P HA -0.011 nan 4.420 nan 0.000 0.272 55 P C -0.393 176.971 177.300 0.107 0.000 1.230 55 P CA -0.351 62.884 63.100 0.224 0.000 0.788 55 P CB 0.875 32.697 31.700 0.203 0.000 0.949 56 S N -0.260 115.491 115.700 0.084 0.000 2.568 56 S HA 0.382 4.812 4.470 -0.067 0.000 0.282 56 S C 1.250 175.875 174.600 0.041 0.000 1.338 56 S CA 0.478 58.710 58.200 0.054 0.000 1.045 56 S CB -0.032 63.195 63.200 0.044 0.000 0.873 56 S HN 1.006 nan 8.310 nan 0.000 0.516 57 G N 1.182 110.002 108.800 0.034 0.000 2.349 57 G HA2 -0.232 3.688 3.960 -0.067 0.000 0.213 57 G HA3 -0.232 3.688 3.960 -0.067 0.000 0.213 57 G C 0.005 174.916 174.900 0.018 0.000 1.044 57 G CA -0.184 44.931 45.100 0.024 0.000 0.633 57 G HN 1.305 nan 8.290 nan 0.000 0.506 58 V N 3.749 123.668 119.914 0.008 0.000 2.470 58 V HA 0.430 4.510 4.120 -0.067 0.000 0.276 58 V C -1.374 174.758 176.094 0.065 0.000 1.040 58 V CA -0.963 61.320 62.300 -0.029 0.000 1.008 58 V CB 1.029 32.803 31.823 -0.081 0.000 0.990 58 V HN 0.247 nan 8.190 nan 0.000 0.477 59 P HA 0.065 nan 4.420 nan 0.000 0.269 59 P C 0.570 178.011 177.300 0.235 0.000 1.209 59 P CA -0.230 62.992 63.100 0.203 0.000 0.776 59 P CB 0.420 32.282 31.700 0.269 0.000 0.876 60 D N 3.050 123.526 120.400 0.128 0.000 2.392 60 D HA -0.147 4.452 4.640 -0.067 0.000 0.228 60 D C 0.993 177.334 176.300 0.069 0.000 1.003 60 D CA 0.588 54.642 54.000 0.091 0.000 0.917 60 D CB -0.141 40.684 40.800 0.043 0.000 0.890 60 D HN 0.341 nan 8.370 nan 0.000 0.532 61 R N -0.743 119.804 120.500 0.078 0.000 2.189 61 R HA 0.043 4.343 4.340 -0.067 0.000 0.223 61 R C 0.114 176.268 176.300 -0.243 0.000 1.092 61 R CA 0.441 56.480 56.100 -0.101 0.000 0.989 61 R CB -0.051 30.147 30.300 -0.171 0.000 0.876 61 R HN 0.137 nan 8.270 nan 0.000 0.457 62 F N 0.167 120.088 119.950 -0.048 0.000 2.404 62 F HA 0.496 4.986 4.527 -0.062 0.000 0.339 62 F C 0.238 175.983 175.800 -0.092 0.000 1.105 62 F CA -0.948 57.005 58.000 -0.078 0.000 1.087 62 F CB 1.569 40.549 39.000 -0.033 0.000 1.143 62 F HN -0.138 nan 8.300 nan 0.000 0.491 63 A N 1.761 124.578 122.820 -0.006 0.000 2.455 63 A HA 0.768 5.048 4.320 -0.067 0.000 0.300 63 A C -0.520 176.997 177.584 -0.111 0.000 1.040 63 A CA -0.540 51.470 52.037 -0.045 0.000 0.697 63 A CB 1.105 20.067 19.000 -0.065 0.000 1.265 63 A HN 0.923 nan 8.150 nan 0.000 0.407 64 G N 0.604 109.368 108.800 -0.060 0.000 2.389 64 G HA2 0.676 4.596 3.960 -0.067 0.000 0.328 64 G HA3 0.676 4.596 3.960 -0.067 0.000 0.328 64 G C -0.004 174.901 174.900 0.009 0.000 1.133 64 G CA 0.304 45.383 45.100 -0.034 0.000 0.891 64 G HN 1.762 nan 8.290 nan 0.000 0.485 65 S N 0.811 116.536 115.700 0.041 0.000 2.880 65 S HA 0.660 5.090 4.470 -0.067 0.000 0.308 65 S C 0.256 174.907 174.600 0.085 0.000 1.195 65 S CA -0.920 57.305 58.200 0.042 0.000 0.866 65 S CB 2.019 65.219 63.200 -0.001 0.000 1.254 65 S HN 0.497 nan 8.310 nan 0.000 0.571 66 R N -0.275 120.224 120.500 -0.000 0.000 2.636 66 R HA 0.256 4.555 4.340 -0.067 0.000 0.259 66 R C 1.836 178.130 176.300 -0.010 0.000 0.970 66 R CA 0.754 56.849 56.100 -0.009 0.000 1.107 66 R CB 0.230 30.522 30.300 -0.013 0.000 1.687 66 R HN 0.704 nan 8.270 nan 0.000 0.527 67 S N 0.020 115.717 115.700 -0.005 0.000 2.436 67 S HA -0.079 4.351 4.470 -0.067 0.000 0.228 67 S C 1.568 176.166 174.600 -0.003 0.000 1.014 67 S CA 1.101 59.298 58.200 -0.005 0.000 0.950 67 S CB 0.095 63.293 63.200 -0.003 0.000 0.784 67 S HN 0.188 nan 8.310 nan 0.000 0.504 68 S N 0.462 116.162 115.700 -0.000 0.000 2.593 68 S HA 0.284 4.714 4.470 -0.067 0.000 0.236 68 S C 0.356 174.957 174.600 0.001 0.000 0.991 68 S CA -0.101 58.102 58.200 0.004 0.000 0.963 68 S CB -0.815 62.392 63.200 0.010 0.000 0.865 68 S HN 0.434 nan 8.310 nan 0.000 0.488 69 N N 2.007 120.701 118.700 -0.009 0.000 2.699 69 N HA -0.198 4.502 4.740 -0.067 0.000 0.256 69 N C -0.419 175.080 175.510 -0.018 0.000 0.993 69 N CA 0.971 54.006 53.050 -0.025 0.000 0.759 69 N CB -1.370 37.094 38.487 -0.038 0.000 0.906 69 N HN 0.880 nan 8.380 nan 0.000 0.541 70 S N -1.833 113.870 115.700 0.006 0.000 2.618 70 S HA 0.903 5.333 4.470 -0.067 0.000 0.277 70 S C -0.618 174.025 174.600 0.071 0.000 1.138 70 S CA -0.460 57.761 58.200 0.035 0.000 0.844 70 S CB 2.043 65.276 63.200 0.056 0.000 1.127 70 S HN 0.596 nan 8.310 nan 0.000 0.474 71 A N 0.787 123.688 122.820 0.136 0.000 2.337 71 A HA 0.911 5.190 4.320 -0.067 0.000 0.331 71 A C -0.300 177.510 177.584 0.377 0.000 1.137 71 A CA -0.752 51.429 52.037 0.240 0.000 0.807 71 A CB 1.481 20.637 19.000 0.259 0.000 1.250 71 A HN 0.898 nan 8.150 nan 0.000 0.468 72 S N -0.127 115.744 115.700 0.285 0.000 2.541 72 S HA 0.580 5.010 4.470 -0.067 0.000 0.280 72 S C -1.344 173.052 174.600 -0.340 0.000 1.112 72 S CA -0.408 57.822 58.200 0.049 0.000 0.925 72 S CB 1.483 64.665 63.200 -0.031 0.000 1.067 72 S HN 0.828 nan 8.310 nan 0.000 0.479 73 L N 3.019 123.698 121.223 -0.907 0.000 2.287 73 L HA 0.639 4.939 4.340 -0.067 0.000 0.287 73 L C -0.590 175.917 176.870 -0.606 0.000 1.022 73 L CA 0.353 54.522 54.840 -1.120 0.000 0.814 73 L CB 1.175 42.134 42.059 -1.833 0.000 1.217 73 L HN 0.615 nan 8.230 nan 0.000 0.420 74 T N 6.664 120.974 114.554 -0.407 0.000 2.779 74 T HA 0.616 4.926 4.350 -0.067 0.000 0.280 74 T C -0.227 174.268 174.700 -0.342 0.000 0.987 74 T CA -0.093 61.819 62.100 -0.314 0.000 0.966 74 T CB 0.753 69.491 68.868 -0.215 0.000 0.933 74 T HN 0.420 nan 8.240 nan 0.000 0.442 75 I N 3.391 123.728 120.570 -0.389 0.000 2.410 75 I HA 0.355 4.485 4.170 -0.067 0.000 0.286 75 I C 0.575 176.469 176.117 -0.371 0.000 1.009 75 I CA -0.680 60.308 61.300 -0.519 0.000 1.111 75 I CB 1.593 39.214 38.000 -0.632 0.000 1.262 75 I HN 0.638 nan 8.210 nan 0.000 0.443 76 S N 3.376 118.876 115.700 -0.333 0.000 2.745 76 S HA 0.699 5.129 4.470 -0.067 0.000 0.292 76 S C 0.964 175.442 174.600 -0.203 0.000 1.133 76 S CA -0.107 57.962 58.200 -0.218 0.000 0.998 76 S CB 1.561 64.665 63.200 -0.160 0.000 1.087 76 S HN 1.109 nan 8.310 nan 0.000 0.551 77 G N -0.141 108.578 108.800 -0.134 0.000 2.390 77 G HA2 -0.227 3.693 3.960 -0.067 0.000 0.299 77 G HA3 -0.227 3.693 3.960 -0.067 0.000 0.299 77 G C -0.128 174.706 174.900 -0.110 0.000 1.002 77 G CA 0.298 45.337 45.100 -0.102 0.000 0.979 77 G HN 1.083 nan 8.290 nan 0.000 0.513 78 L N -0.158 120.990 121.223 -0.126 0.000 2.640 78 L HA 0.337 4.637 4.340 -0.067 0.000 0.280 78 L C 0.643 177.478 176.870 -0.059 0.000 1.229 78 L CA 0.856 55.628 54.840 -0.115 0.000 0.919 78 L CB 0.196 42.190 42.059 -0.109 0.000 1.168 78 L HN 0.354 nan 8.230 nan 0.000 0.496 79 K N 2.401 122.781 120.400 -0.033 0.000 2.328 79 K HA 0.327 4.607 4.320 -0.067 0.000 0.246 79 K C 1.071 177.684 176.600 0.021 0.000 0.955 79 K CA 0.036 56.323 56.287 0.000 0.000 0.817 79 K CB 1.683 34.193 32.500 0.018 0.000 1.208 79 K HN 0.682 nan 8.250 nan 0.000 0.432 80 T N -2.359 112.209 114.554 0.022 0.000 2.869 80 T HA -0.226 4.084 4.350 -0.067 0.000 0.270 80 T C 1.448 176.178 174.700 0.050 0.000 1.082 80 T CA 1.550 63.668 62.100 0.031 0.000 1.123 80 T CB -0.098 68.784 68.868 0.024 0.000 0.856 80 T HN 0.749 nan 8.240 nan 0.000 0.499 81 E N 0.984 121.219 120.200 0.058 0.000 2.274 81 E HA -0.145 4.165 4.350 -0.067 0.000 0.194 81 E C 1.184 177.855 176.600 0.118 0.000 0.996 81 E CA 0.960 57.406 56.400 0.076 0.000 0.840 81 E CB -0.129 29.617 29.700 0.076 0.000 0.772 81 E HN 0.539 nan 8.360 nan 0.000 0.491 82 D N 1.097 121.580 120.400 0.140 0.000 2.347 82 D HA -0.057 4.542 4.640 -0.067 0.000 0.215 82 D C -0.085 176.366 176.300 0.253 0.000 0.976 82 D CA 0.424 54.567 54.000 0.238 0.000 0.884 82 D CB -0.059 40.846 40.800 0.174 0.000 0.915 82 D HN 0.295 nan 8.370 nan 0.000 0.526 83 E N 0.574 120.865 120.200 0.151 0.000 2.558 83 E HA 0.259 4.569 4.350 -0.067 0.000 0.255 83 E C -0.064 176.605 176.600 0.116 0.000 0.968 83 E CA 0.100 56.580 56.400 0.134 0.000 0.939 83 E CB 0.637 30.382 29.700 0.075 0.000 0.921 83 E HN 0.144 nan 8.360 nan 0.000 0.477 84 A N 3.940 126.836 122.820 0.126 0.000 2.343 84 A HA 0.216 4.495 4.320 -0.067 0.000 0.296 84 A C -1.723 175.835 177.584 -0.044 0.000 1.020 84 A CA -0.945 51.081 52.037 -0.020 0.000 0.579 84 A CB 0.829 19.731 19.000 -0.164 0.000 1.441 84 A HN 0.499 nan 8.150 nan 0.000 0.552 85 D N 0.198 120.485 120.400 -0.189 0.000 2.177 85 D HA 0.618 5.218 4.640 -0.067 0.000 0.247 85 D C -1.463 174.571 176.300 -0.443 0.000 1.063 85 D CA 0.767 54.617 54.000 -0.251 0.000 0.867 85 D CB 0.899 41.531 40.800 -0.280 0.000 1.168 85 D HN 0.340 nan 8.370 nan 0.000 0.445 86 Y N 1.156 121.295 120.300 -0.268 0.000 2.364 86 Y HA 0.371 4.890 4.550 -0.053 0.000 0.340 86 Y C -0.568 175.250 175.900 -0.137 0.000 0.975 86 Y CA -0.832 57.242 58.100 -0.043 0.000 1.089 86 Y CB 1.239 39.791 38.460 0.152 0.000 1.192 86 Y HN 0.222 nan 8.280 nan 0.000 0.454 87 Y N 1.780 122.329 120.300 0.415 0.000 2.376 87 Y HA 0.532 5.043 4.550 -0.064 0.000 0.340 87 Y C 0.168 176.106 175.900 0.063 0.000 0.965 87 Y CA -1.492 56.785 58.100 0.295 0.000 1.078 87 Y CB 1.254 39.931 38.460 0.361 0.000 1.193 87 Y HN 0.755 nan 8.280 nan 0.000 0.452 88 c N 2.137 120.647 118.600 -0.150 0.000 2.362 88 c HA 0.836 5.366 4.570 -0.067 0.000 0.363 88 c C -0.481 173.352 174.090 -0.428 0.000 1.220 88 c CA -0.522 55.298 56.329 -0.849 0.000 2.379 88 c CB 1.404 43.088 42.510 -1.377 0.000 2.351 88 c HN 0.856 nan 8.230 nan 0.000 0.582 89 Q N 1.327 120.774 119.800 -0.588 0.000 2.353 89 Q HA 0.603 4.903 4.340 -0.067 0.000 0.275 89 Q C -1.236 174.456 176.000 -0.515 0.000 1.029 89 Q CA 0.201 55.683 55.803 -0.536 0.000 0.848 89 Q CB 2.383 30.759 28.738 -0.602 0.000 1.390 89 Q HN 1.057 nan 8.270 nan 0.000 0.401 90 S N 1.804 117.215 115.700 -0.480 0.000 2.880 90 S HA 0.789 5.219 4.470 -0.067 0.000 0.308 90 S C -1.832 172.429 174.600 -0.564 0.000 1.195 90 S CA -0.265 57.679 58.200 -0.427 0.000 0.866 90 S CB 0.875 64.046 63.200 -0.049 0.000 1.254 90 S HN 0.461 nan 8.310 nan 0.000 0.571 91 Y N 1.227 121.609 120.300 0.137 0.000 2.376 91 Y HA 0.521 5.031 4.550 -0.067 0.000 0.340 91 Y C -0.532 175.480 175.900 0.186 0.000 0.965 91 Y CA -0.915 57.242 58.100 0.095 0.000 1.078 91 Y CB 1.438 39.939 38.460 0.068 0.000 1.193 91 Y HN 0.497 nan 8.280 nan 0.000 0.452 92 D N 2.388 122.860 120.400 0.121 0.000 2.453 92 D HA 0.583 5.183 4.640 -0.067 0.000 0.238 92 D C 0.399 176.730 176.300 0.052 0.000 1.088 92 D CA 0.758 54.767 54.000 0.015 0.000 0.854 92 D CB 0.958 41.474 40.800 -0.474 0.000 1.076 92 D HN 0.835 nan 8.370 nan 0.000 0.533 93 A N 3.729 126.612 122.820 0.105 0.000 4.979 93 A HA -0.275 4.005 4.320 -0.067 0.000 0.303 93 A C 1.617 179.242 177.584 0.069 0.000 2.031 93 A CA 2.145 54.220 52.037 0.063 0.000 0.714 93 A CB -1.530 17.487 19.000 0.028 0.000 1.259 93 A HN 1.010 nan 8.150 nan 0.000 0.355 94 R N 0.731 121.263 120.500 0.054 0.000 2.487 94 R HA 0.474 4.774 4.340 -0.067 0.000 0.272 94 R C 0.549 176.915 176.300 0.110 0.000 0.928 94 R CA 1.241 57.374 56.100 0.056 0.000 1.077 94 R CB -0.882 29.427 30.300 0.015 0.000 1.265 94 R HN 1.110 nan 8.270 nan 0.000 0.537 95 N N 0.225 118.973 118.700 0.079 0.000 2.444 95 N HA 0.230 4.930 4.740 -0.067 0.000 0.255 95 N C -0.780 174.769 175.510 0.064 0.000 1.255 95 N CA -0.084 52.997 53.050 0.052 0.000 0.933 95 N CB 1.278 39.755 38.487 -0.016 0.000 1.143 95 N HN 0.058 nan 8.380 nan 0.000 0.453 96 V N 3.037 122.954 119.914 0.004 0.000 2.364 96 V HA 0.226 4.306 4.120 -0.067 0.000 0.272 96 V C 0.006 175.958 176.094 -0.236 0.000 1.036 96 V CA -0.572 61.627 62.300 -0.168 0.000 0.880 96 V CB 1.140 32.867 31.823 -0.159 0.000 0.991 96 V HN 0.352 nan 8.190 nan 0.000 0.460 97 V N 6.138 125.845 119.914 -0.345 0.000 2.435 97 V HA 0.520 4.600 4.120 -0.067 0.000 0.290 97 V C -0.387 175.519 176.094 -0.313 0.000 1.030 97 V CA -0.454 61.694 62.300 -0.253 0.000 0.881 97 V CB 1.456 33.081 31.823 -0.329 0.000 0.983 97 V HN 0.629 nan 8.190 nan 0.000 0.445 98 F N 1.860 121.768 119.950 -0.070 0.000 2.470 98 F HA 0.722 5.219 4.527 -0.051 0.000 0.329 98 F C 1.055 176.863 175.800 0.014 0.000 1.072 98 F CA -0.330 57.651 58.000 -0.032 0.000 0.989 98 F CB 1.481 40.446 39.000 -0.059 0.000 1.193 98 F HN 0.591 nan 8.300 nan 0.000 0.481 99 G N 0.227 109.173 108.800 0.244 0.000 2.572 99 G HA2 0.372 4.292 3.960 -0.067 0.000 0.261 99 G HA3 0.372 4.292 3.960 -0.067 0.000 0.261 99 G C 0.995 176.063 174.900 0.281 0.000 1.197 99 G CA -0.257 44.959 45.100 0.194 0.000 0.870 99 G HN 0.929 nan 8.290 nan 0.000 0.548 100 G N -0.952 107.974 108.800 0.212 0.000 2.470 100 G HA2 0.418 4.338 3.960 -0.067 0.000 0.220 100 G HA3 0.418 4.338 3.960 -0.067 0.000 0.220 100 G C 1.051 176.107 174.900 0.259 0.000 1.121 100 G CA 1.042 46.267 45.100 0.209 0.000 0.766 100 G HN 2.045 nan 8.290 nan 0.000 0.553 101 G N -2.266 106.675 108.800 0.236 0.000 2.712 101 G HA2 0.202 4.122 3.960 -0.067 0.000 0.686 101 G HA3 0.202 4.122 3.960 -0.067 0.000 0.686 101 G C -0.604 174.247 174.900 -0.082 0.000 1.181 101 G CA -0.346 44.744 45.100 -0.017 0.000 0.762 101 G HN 0.682 nan 8.290 nan 0.000 0.641 102 T N 1.099 115.577 114.554 -0.127 0.000 2.879 102 T HA 0.566 4.876 4.350 -0.067 0.000 0.290 102 T C 0.199 174.863 174.700 -0.059 0.000 0.993 102 T CA -0.676 61.389 62.100 -0.058 0.000 0.975 102 T CB 1.666 70.567 68.868 0.055 0.000 0.981 102 T HN 0.763 nan 8.240 nan 0.000 0.439 103 R N 2.850 123.282 120.500 -0.114 0.000 2.242 103 R HA 0.432 4.732 4.340 -0.067 0.000 0.334 103 R C -0.839 175.478 176.300 0.029 0.000 1.071 103 R CA -0.708 55.360 56.100 -0.053 0.000 0.922 103 R CB -0.236 30.007 30.300 -0.095 0.000 1.023 103 R HN 0.428 nan 8.270 nan 0.000 0.458 104 L N 4.397 125.684 121.223 0.106 0.000 2.255 104 L HA 0.432 4.732 4.340 -0.067 0.000 0.289 104 L C -0.926 175.989 176.870 0.076 0.000 1.046 104 L CA 0.425 55.319 54.840 0.090 0.000 0.816 104 L CB 1.488 43.626 42.059 0.132 0.000 1.197 104 L HN 0.629 nan 8.230 nan 0.000 0.427 105 T N 5.392 119.970 114.554 0.040 0.000 2.758 105 T HA 0.562 4.871 4.350 -0.067 0.000 0.285 105 T C 0.168 174.879 174.700 0.019 0.000 0.981 105 T CA -0.107 62.014 62.100 0.035 0.000 0.965 105 T CB 1.294 70.181 68.868 0.032 0.000 0.927 105 T HN 0.576 nan 8.240 nan 0.000 0.448 106 V N 5.801 125.727 119.914 0.020 0.000 2.299 106 V HA 0.343 4.423 4.120 -0.067 0.000 0.255 106 V C 1.403 177.501 176.094 0.006 0.000 1.100 106 V CA -0.051 62.253 62.300 0.006 0.000 0.938 106 V CB -0.696 31.133 31.823 0.010 0.000 1.139 106 V HN 1.010 nan 8.190 nan 0.000 0.490 107 L N 4.307 125.531 121.223 0.002 0.000 2.283 107 L HA -0.134 4.166 4.340 -0.067 0.000 0.217 107 L C 2.060 178.930 176.870 0.002 0.000 1.104 107 L CA 1.082 55.923 54.840 0.003 0.000 0.772 107 L CB -0.705 41.353 42.059 -0.001 0.000 0.899 107 L HN 0.805 nan 8.230 nan 0.000 0.439 108 G N 0.000 108.799 108.800 -0.001 0.000 5.446 108 G HA2 0.000 3.920 3.960 -0.067 0.000 0.244 108 G HA3 0.000 3.920 3.960 -0.067 0.000 0.244 108 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 108 G HN 0.000 nan 8.290 nan 0.000 0.925